
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-40
Date:   Mon Aug 21 10:27:09 2023
Arch:   x86_64
Pid:    770991
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 336.52 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 336.52 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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         /    |                                                    |  
        /     |                                                    |  
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    /         |                                                    |  
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 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
 |    /                                                    /          
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 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:29:25   -12.726195  +0.61  -4.86c   +0.0000
iter:   2 10:30:18   -13.237868  -0.22  -4.75c   -0.0000
iter:   3 10:31:05   -13.283446  -0.88  -5.18c   -0.0000
iter:   4 10:31:46   -13.303389  -0.62  -4.05c   -0.0000
iter:   5 10:32:33   -13.300579  +0.32  -4.96c   -0.0000
iter:   6 10:33:14   -13.315140  +0.37  -4.36c   -0.0000
iter:   7 10:33:55   -13.320476  +0.16  -4.48c   -0.0000
iter:   8 10:34:36   -13.324846  -1.03  -5.07c   -0.0000
iter:   9 10:35:10   -13.325294  -1.45  -4.67c   -0.0000
iter:  10 10:35:43   -13.325467c -1.58  -4.66c   -0.0000
iter:  11 10:36:17   -13.325252c -0.90  -4.48c   -0.0000
iter:  12 10:36:44   -13.325595c -1.76  -4.52c   -0.0000
iter:  13 10:37:17   -13.325640c -2.13  -5.15c   -0.0000
iter:  14 10:37:45   -13.325665c -2.39  -4.61c   -0.0000
iter:  15 10:38:12   -13.325601c -1.52  -4.75c   -0.0000
iter:  16 10:38:33   -13.325678c -2.56  -4.37c   -0.0000
iter:  17 10:38:54   -13.325685c -2.98  -4.41c   -0.0000
iter:  18 10:39:21   -13.325688c -3.15  -4.78c   -0.0000
iter:  19 10:39:49   -13.325683c -2.48  -5.23c   -0.0000
iter:  20 10:40:10   -13.325691c -3.58  -4.66c   -0.0000
iter:  21 10:40:32   -13.325692c -4.46  -5.07c   -0.0000
iter:  22 10:40:54   -13.325692c -5.10  -5.00c   -0.0000
iter:  23 10:41:16   -13.325692c -3.78  -4.77c   -0.0000
iter:  24 10:41:36   -13.325692c -4.06  -4.85c   -0.0000
iter:  25 10:41:56   -13.325692c -4.93  -5.44c   -0.0000
iter:  26 10:42:16   -13.325692c -5.45  -5.51c   -0.0000
iter:  27 10:42:38   -13.325692c -5.92  -5.32c   -0.0000
iter:  28 10:42:58   -13.325692c -4.46  -5.40c   -0.0000
iter:  29 10:43:19   -13.325692c -5.59  -6.03c   -0.0000
iter:  30 10:43:40   -13.325692c -6.48  -5.97c   -0.0000
iter:  31 10:44:02   -13.325692c -5.76  -5.81c   -0.0000
iter:  32 10:44:24   -13.325692c -5.30  -5.54c   -0.0000
iter:  33 10:44:46   -13.325692c -4.94  -5.46c   -0.0000
iter:  34 10:45:07   -13.325692c -6.81  -5.99c   -0.0000
iter:  35 10:45:28   -13.325692c -7.02  -6.61c   -0.0000
iter:  36 10:45:49   -13.325692c -6.05  -5.91c   -0.0000
iter:  37 10:46:09   -13.325692c -5.37  -5.87c   -0.0000
iter:  38 10:46:29   -13.325692c -6.33  -6.18c   -0.0000
iter:  39 10:46:51   -13.325692c -6.86  -6.10c   -0.0000
iter:  40 10:47:11   -13.325692c -6.08  -5.96c   -0.0000
iter:  41 10:47:32   -13.325692c -5.42  -5.51c   -0.0000
iter:  42 10:48:06   -13.325692c -4.22  -5.11c   -0.0000
iter:  43 10:48:33   -13.325692c -5.35  -4.46c   -0.0000
iter:  44 10:49:06   -13.325692c -4.49  -4.66c   -0.0000
iter:  45 10:49:33   -13.325692c -4.47  -4.87c   -0.0000
iter:  46 10:49:53   -13.325692c -4.18  -5.62c   -0.0000
iter:  47 10:50:18   -13.325692c -6.05  -4.96c   -0.0000
iter:  48 10:50:41   -13.325692c -7.20  -6.17c   -0.0000
iter:  49 10:51:01   -13.325692c -5.05  -5.36c   -0.0000
iter:  50 10:51:41   -13.325692c -3.87  -4.91c   -0.0000
iter:  51 10:52:08   -13.325692c -5.00  -4.73c   -0.0000
iter:  52 10:52:30   -13.325692c -6.44  -5.76c   -0.0000
iter:  53 10:52:51   -13.325692c -6.23  -5.62c   -0.0000
iter:  54 10:53:14   -13.325692c -6.60  -5.91c   -0.0000
iter:  55 10:53:35   -13.325692c -5.45  -5.76c   -0.0000
iter:  56 10:53:56   -13.325692c -7.23  -6.33c   -0.0000
iter:  57 10:54:17   -13.325692c -6.59  -6.12c   -0.0000
iter:  58 10:54:38   -13.325692c -5.88  -5.60c   -0.0000
iter:  59 10:55:13   -13.325691c -3.84  -4.56c   -0.0000
iter:  60 10:55:46   -13.325692c -5.90  -5.07c   -0.0000
iter:  61 10:56:07   -13.325692c -4.18  -5.28c   -0.0000
iter:  62 10:56:33   -13.325692c -5.01  -5.04c   -0.0000
iter:  63 10:57:00   -13.325692c -3.84  -5.05c   -0.0000
iter:  64 10:57:21   -13.325692c -6.49  -5.54c   -0.0000
iter:  65 10:57:43   -13.325692c -5.82  -5.75c   -0.0000
iter:  66 10:58:16   -13.325686c -2.66  -4.77c   -0.0000
iter:  67 10:58:50   -13.325692c -4.77  -5.29c   -0.0000
iter:  68 10:59:11   -13.325692c -6.57  -5.39c   -0.0000
iter:  69 10:59:44   -13.325689c -2.98  -4.81c   -0.0000
iter:  70 11:00:19   -13.325692c -5.16  -5.18c   -0.0000
iter:  71 11:00:40   -13.325692c -6.78  -5.45c   -0.0000
iter:  72 11:01:12   -13.325674c -2.25  -4.39c   -0.0000
iter:  73 11:01:46   -13.325692c -5.55  -4.62c   -0.0000
iter:  74 11:02:06   -13.325692c -5.67  -5.43c   -0.0000
iter:  75 11:02:39   -13.325692c -3.80  -4.86c   -0.0000
iter:  76 11:03:11   -13.325692c -5.50  -5.31c   -0.0000
iter:  77 11:03:32   -13.325692c -4.54  -5.36c   -0.0000
iter:  78 11:03:59   -13.325692c -5.40  -5.27c   -0.0000
iter:  79 11:04:20   -13.325692c -4.33  -5.38c   -0.0000
iter:  80 11:04:47   -13.325692c -4.81  -5.14c   -0.0000
iter:  81 11:05:07   -13.325692c -4.37  -5.53c   -0.0000
iter:  82 11:05:28   -13.325692c -5.36  -6.02c   -0.0000
iter:  83 11:05:55   -13.325692c -5.05  -4.98c   -0.0000
iter:  84 11:06:16   -13.325692c -6.79  -5.57c   -0.0000
iter:  85 11:06:48   -13.325692c -3.89  -5.00c   -0.0000
iter:  86 11:07:14   -13.325692c -6.40  -5.00c   -0.0000
iter:  87 11:07:35   -13.325692c -5.59  -5.94c   -0.0000
iter:  88 11:08:02   -13.325692c -5.68  -5.11c   -0.0000
iter:  89 11:08:23   -13.325692c -5.51  -5.40c   -0.0000
iter:  90 11:08:50   -13.325692c -4.51  -4.72c   -0.0000
iter:  91 11:09:16   -13.325692c -5.63  -4.72c   -0.0000
iter:  92 11:09:36   -13.325692c -4.89  -5.67c   -0.0000
iter:  93 11:09:56   -13.325692c -5.62  -5.95c   -0.0000
iter:  94 11:10:30   -13.325665c -1.99  -4.65c   -0.0000
iter:  95 11:11:04   -13.325692c -4.50  -4.84c   -0.0000
iter:  96 11:11:30   -13.325692c -5.66  -5.29c   -0.0000
iter:  97 11:11:51   -13.325692c -7.51c -5.71c   -0.0000

Occupied states converged after 197 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:11:58  -10.960938     2.1e+00
iter:   2  11:12:07  -11.101125     3.8e+00
iter:   3  11:12:18  -11.144171     1.3e+01
iter:   4  11:12:28  -11.168444     9.2e+00
iter:   5  11:12:39  -11.061695     3.3e+02
iter:   6  11:12:50  -11.065521     2.3e+02
iter:   7  11:13:01  -11.103031     1.3e+02
iter:   8  11:13:13  -11.121477     5.6e+01
iter:   9  11:13:24  -11.138289     1.9e+01
iter:  10  11:13:35  -11.110341     1.2e+02
iter:  11  11:13:45  -11.164097     3.4e+01
iter:  12  11:13:56  -11.005462     4.7e+02
iter:  13  11:14:06  -11.165050     9.8e+01
iter:  14  11:14:17  -11.186238     5.1e+01
iter:  15  11:14:28  -11.177252     5.5e+01
iter:  16  11:14:39  -11.118940     1.9e+02
iter:  17  11:14:50  -11.183526     1.8e+01
iter:  18  11:15:00  -11.194546     1.1e+01
iter:  19  11:15:10  -11.196637     3.3e+01
iter:  20  11:15:20  -11.198841     2.9e+01
iter:  21  11:15:32  -10.758913     1.1e+03
iter:  22  11:15:42  -11.199269     1.9e+01
iter:  23  11:15:53  -11.206722     3.6e+00
iter:  24  11:16:05  -11.207746     8.1e+00
iter:  25  11:16:16  -11.206226     8.0e+00
iter:  26  11:16:27  -11.158721     1.2e+02
iter:  27  11:16:38  -11.201490     1.2e+01
iter:  28  11:16:49  -11.208301     2.6e+00
iter:  29  11:16:59  -11.204145     1.3e+01
iter:  30  11:17:10  -11.203214     1.3e+01
iter:  31  11:17:21  -11.157422     1.1e+02
iter:  32  11:17:31  -11.201603     3.2e+00
iter:  33  11:17:42  -11.207092     1.5e+00
iter:  34  11:17:52  -11.208800     3.6e+00
iter:  35  11:18:04  -11.202566     2.2e+01
iter:  36  11:18:16  -11.207187     1.1e+00
iter:  37  11:18:27  -11.208661     1.3e+00
iter:  38  11:18:38  -11.197734     3.3e+01
iter:  39  11:18:49  -11.198325     2.8e+01
iter:  40  11:19:00  -11.210502     5.7e-01
iter:  41  11:19:11  -11.211131     6.9e-02
iter:  42  11:19:22  -11.210487     2.2e+00
iter:  43  11:19:32  -11.209315     4.8e+00
iter:  44  11:19:43  -11.209211     8.5e-01
iter:  45  11:19:54  -11.210041     7.0e-02
iter:  46  11:20:06  -11.209893     5.6e-01
iter:  47  11:20:17  -11.209635     1.4e+00
iter:  48  11:20:29  -11.209108     1.1e+00
iter:  49  11:20:40  -11.209731     1.9e-01
iter:  50  11:20:51  -11.209268     4.6e-01
iter:  51  11:21:02  -11.208178     3.1e+00
iter:  52  11:21:13  -11.209277     6.4e-01
iter:  53  11:21:24  -11.209634     2.3e-01
iter:  54  11:21:34  -11.209756     3.0e-01
iter:  55  11:21:45  -11.208584     3.4e+00
iter:  56  11:21:56  -11.209785     2.3e-01
iter:  57  11:22:06  -11.209987     1.7e-01
iter:  58  11:22:17  -11.210073     2.2e-01
iter:  59  11:22:28  -11.207981     6.7e+00
iter:  60  11:22:39  -11.210108     3.4e-01
iter:  61  11:22:49  -11.210264     3.0e-02
iter:  62  11:23:00  -11.210136     3.0e-01
iter:  63  11:23:10  -11.210034     5.4e-01
iter:  64  11:23:21  -11.208812     3.7e+00
iter:  65  11:23:33  -11.209856     1.7e-01
iter:  66  11:23:44  -11.210097     7.4e-02
iter:  67  11:23:55  -11.209753     1.2e+00
iter:  68  11:24:06  -11.208793     3.9e+00
iter:  69  11:24:17  -11.210230     3.1e-01
iter:  70  11:24:28  -11.210481     3.9e-02
iter:  71  11:24:40  -11.210451     3.0e-01
iter:  72  11:24:50  -11.210501     1.8e-01
iter:  73  11:25:01  -11.209446     2.9e+00
iter:  74  11:25:13  -11.210524     3.4e-02
iter:  75  11:25:24  -11.210598     4.2e-02
iter:  76  11:25:35  -11.210581     2.1e-01
iter:  77  11:25:46  -11.210466     3.9e-01
iter:  78  11:25:58  -11.207038     8.9e+00
iter:  79  11:26:08  -11.210317     1.8e-01
iter:  80  11:26:20  -11.210486     3.5e-02
iter:  81  11:26:31  -11.210587     2.6e-01
iter:  82  11:26:43  -11.210557     3.3e-01
iter:  83  11:26:54  -11.208323     6.4e+00
iter:  84  11:27:06  -11.210603     8.0e-02
iter:  85  11:27:17  -11.210739     2.7e-02
iter:  86  11:27:28  -11.210882     1.2e-01
iter:  87  11:27:39  -11.210977     7.8e-02
iter:  88  11:27:50  -11.210767     5.2e-01
iter:  89  11:28:01  -11.211040     2.2e-02
iter:  90  11:28:11  -11.211097     2.7e-02
iter:  91  11:28:22  -11.211129     5.5e-02
iter:  92  11:28:33  -11.210599     1.5e+00
iter:  93  11:28:44  -11.211120     8.6e-02
iter:  94  11:28:53  -11.211178     6.0e-03
iter:  95  11:29:03  -11.211178     6.3e-02
iter:  96  11:29:13  -11.211206     5.9e-02
iter:  97  11:29:24  -11.211087     3.4e-01
iter:  98  11:29:35  -11.211230     1.0e-02
iter:  99  11:29:47  -11.211241     5.8e-02
iter: 100  11:29:58  -11.211244     7.6e-02
iter: 101  11:30:09  -11.210632     1.6e+00
iter: 102  11:30:19  -11.211196     6.5e-02
iter: 103  11:30:30  -11.211230     6.1e-02
iter: 104  11:30:41  -11.211215     9.7e-02
iter: 105  11:30:51  -11.211095     5.6e-01
iter: 106  11:31:02  -11.211261     1.6e-01
iter: 107  11:31:13  -11.211310     1.6e-02
iter: 108  11:31:23  -11.211310     3.9e-02
iter: 109  11:31:35  -11.211308     6.8e-02
iter: 110  11:31:45  -11.211116     5.3e-01
iter: 111  11:31:55  -11.211289     1.3e-01
iter: 112  11:32:06  -11.211345     3.3e-02
iter: 113  11:32:17  -11.211330     8.5e-02
iter: 114  11:32:28  -11.211348     3.3e-02
iter: 115  11:32:39  -11.211356     2.2e-02
iter: 116  11:32:50  -11.211252     2.5e-01
iter: 117  11:33:01  -11.211344     1.6e-02
iter: 118  11:33:12  -11.211337     4.3e-02
iter: 119  11:33:23  -11.211323     7.9e-02
iter: 120  11:33:33  -11.211346     2.7e-02
iter: 121  11:33:44  -11.211358     1.4e-02
iter: 122  11:33:54  -11.211275     1.8e-01
iter: 123  11:34:04  -11.211344     1.4e-02
iter: 124  11:34:15  -11.211354     2.2e-03
iter: 125  11:34:26  -11.211346     4.1e-03
iter: 126  11:34:37  -11.211306     8.6e-02
iter: 127  11:34:47  -11.211263     9.9e-02
iter: 128  11:34:58  -11.211308     6.9e-03
iter: 129  11:35:10  -11.211318     9.0e-03
iter: 130  11:35:21  -11.211327     1.1e-02
iter: 131  11:35:32  -11.211240     2.7e-01
iter: 132  11:35:43  -11.211330     1.7e-02
iter: 133  11:35:54  -11.211338     2.0e-03
iter: 134  11:36:04  -11.211334     1.0e-02
iter: 135  11:36:14  -11.211327     2.4e-02
iter: 136  11:36:25  -11.211318     1.1e-02
iter: 137  11:36:36  -11.211321     1.4e-03
iter: 138  11:36:48  -11.211317     5.3e-03
iter: 139  11:36:58  -11.211314     9.5e-03
iter: 140  11:37:09  -11.211287     6.3e-02
iter: 141  11:37:20  -11.211312     4.6e-03
iter: 142  11:37:31  -11.211316     7.2e-03
iter: 143  11:37:41  -11.211315     1.2e-02
iter: 144  11:37:52  -11.211279     8.9e-02
iter: 145  11:38:03  -11.211310     9.7e-03
iter: 146  11:38:14  -11.211317     2.1e-03
iter: 147  11:38:25  -11.211312     1.2e-02
iter: 148  11:38:37  -11.211306     2.0e-02
iter: 149  11:38:48  -11.211108     5.4e-01
iter: 150  11:39:00  -11.211295     1.2e-02
iter: 151  11:39:10  -11.211308     3.4e-03
iter: 152  11:39:21  -11.211311     3.7e-02
iter: 153  11:39:33  -11.211316     3.8e-02
iter: 154  11:39:44  -11.211266     1.5e-01
iter: 155  11:39:56  -11.211326     4.7e-03
iter: 156  11:40:07  -11.211331     1.4e-02
iter: 157  11:40:18  -11.211329     2.9e-02
iter: 158  11:40:29  -11.211320     4.1e-02
iter: 159  11:40:40  -11.210989     8.2e-01
iter: 160  11:40:51  -11.211297     2.6e-02
iter: 161  11:41:02  -11.211315     1.5e-02
iter: 162  11:41:12  -11.211289     1.4e-01
iter: 163  11:41:23  -11.211232     2.9e-01
iter: 164  11:41:34  -11.211278     1.4e-01
iter: 165  11:41:46  -11.211337     2.1e-02
iter: 166  11:41:57  -11.211327     8.8e-02
iter: 167  11:42:08  -11.210753     1.5e+00
iter: 168  11:42:19  -11.211302     1.9e-01
iter: 169  11:42:28  -11.211388     6.9e-03
iter: 170  11:42:39  -11.211350     8.8e-02
iter: 171  11:42:50  -11.211262     2.9e-01
iter: 172  11:43:01  -11.211206     3.3e-01
iter: 173  11:43:12  -11.211290     2.3e-02
iter: 174  11:43:23  -11.211161     2.0e-01
iter: 175  11:43:33  -11.210142     2.7e+00
iter: 176  11:43:43  -11.211058     6.1e-01
iter: 177  11:43:54  -11.211368     4.9e-02
iter: 178  11:44:05  -11.211325     1.1e-01
iter: 179  11:44:15  -11.211149     4.5e-01
iter: 180  11:44:25  -11.211299     4.8e-02
iter: 181  11:44:36  -11.211348     6.5e-03
iter: 182  11:44:47  -11.211330     2.0e-02
iter: 183  11:44:58  -11.211078     6.6e-01
iter: 184  11:45:10  -11.211249     1.5e-01
iter: 185  11:45:20  -11.211272     2.9e-02
iter: 186  11:45:31  -11.211185     1.1e-01
iter: 187  11:45:42  -11.211016     4.6e-01
iter: 188  11:45:53  -11.211079     9.3e-02
iter: 189  11:46:04  -11.211117     2.6e-02
iter: 190  11:46:14  -11.211082     5.0e-02
iter: 191  11:46:23  -11.210899     5.0e-01
iter: 192  11:46:35  -11.211011     7.8e-02
iter: 193  11:46:46  -11.210980     2.8e-02
iter: 194  11:46:56  -11.210915     1.5e-01
iter: 195  11:47:07  -11.210915     2.1e-01
iter: 196  11:47:18  -11.211002     1.1e-01
iter: 197  11:47:29  -11.211062     2.5e-02
iter: 198  11:47:39  -11.211068     1.4e-02
iter: 199  11:47:50  -11.211007     1.2e-01
iter: 200  11:48:00  -11.210927     2.5e-01
iter: 201  11:48:11  -11.211031     1.7e-02
iter: 202  11:48:22  -11.211048     1.8e-02
iter: 203  11:48:33  -11.211053     3.6e-02
iter: 204  11:48:43  -11.211022     1.7e-01
iter: 205  11:48:53  -11.210600     1.1e+00
iter: 206  11:49:04  -11.211068     3.0e-02
iter: 207  11:49:15  -11.211096     7.0e-03
iter: 208  11:49:26  -11.211081     1.1e-01
iter: 209  11:49:37  -11.210945     3.8e-01
iter: 210  11:49:49  -11.210918     2.3e-01
iter: 211  11:49:59  -11.210960     8.0e-02
iter: 212  11:50:10  -11.209341     4.2e+00
iter: 213  11:50:21  -11.211020     6.2e-02
iter: 214  11:50:31  -11.211067     9.3e-03
iter: 215  11:50:42  -11.211052     8.2e-02
iter: 216  11:50:53  -11.211008     2.3e-01
iter: 217  11:51:04  -11.210910     2.0e-01
iter: 218  11:51:16  -11.210994     1.5e-02
iter: 219  11:51:27  -11.211021     2.7e-02
iter: 220  11:51:38  -11.210998     5.8e-02
iter: 221  11:51:49  -11.209946     2.7e+00
iter: 222  11:52:00  -11.210909     2.1e-01
iter: 223  11:52:10  -11.211007     6.7e-03
iter: 224  11:52:21  -11.210898     2.6e-01
iter: 225  11:52:32  -11.210761     4.7e-01
iter: 226  11:52:43  -11.210272     1.4e+00
iter: 227  11:52:55  -11.209793     1.2e+00
iter: 228  11:53:05  -11.210417     8.5e-02
iter: 229  11:53:15  -11.210302     7.1e-01
iter: 230  11:53:26  -11.209872     1.3e+00
iter: 231  11:53:37  -11.205768     9.6e+00
iter: 232  11:53:48  -11.209341     2.4e-01
iter: 233  11:53:58  -11.209814     2.7e-01
iter: 234  11:54:09  -11.208705     3.0e+00
iter: 235  11:54:20  -11.200638     2.3e+01
iter: 236  11:54:30  -11.208150     7.7e-01
iter: 237  11:54:42  -11.209035     6.3e-01
iter: 238  11:54:52  -11.208605     1.8e+00
iter: 239  11:55:03  -11.193775     4.7e+01
iter: 240  11:55:14  -11.207884     3.4e+00
iter: 241  11:55:25  -11.208994     2.3e-01
iter: 242  11:55:35  -11.207665     2.6e+00
iter: 243  11:55:46  -11.206595     3.2e+00
iter: 244  11:55:56  -11.155681     1.6e+02
iter: 245  11:56:08  -11.206692     1.5e+00
iter: 246  11:56:19  -11.207450     1.3e-01
iter: 247  11:56:29  -11.207227     9.1e-01
iter: 248  11:56:40  -11.205758     4.7e+00
iter: 249  11:56:51  -11.206525     1.2e+00
iter: 250  11:57:02  -11.206157     1.7e-01
iter: 251  11:57:12  -11.204036     5.1e+00
iter: 252  11:57:23  -11.204278     3.5e-01
iter: 253  11:57:35  -11.203562     3.3e+00
iter: 254  11:57:45  -11.203804     2.0e+00
iter: 255  11:57:55  -11.201967     5.0e+00
iter: 256  11:58:06  -11.204244     4.2e-01
iter: 257  11:58:17  -11.204767     2.8e-01
iter: 258  11:58:27  -11.204798     4.4e-01
iter: 259  11:58:37  -11.195043     3.0e+01
iter: 260  11:58:48  -11.203894     1.7e+00
iter: 261  11:58:58  -11.204224     6.0e-01
iter: 262  11:59:09  -11.203019     2.9e+00
iter: 263  11:59:20  -11.202373     3.8e+00
iter: 264  11:59:31  -11.200600     4.6e+00
iter: 265  11:59:42  -11.202892     1.0e-01
iter: 266  11:59:53  -11.203118     2.9e-02
iter: 267  12:00:03  -11.203000     6.0e-01
iter: 268  12:00:15  -11.199325     9.7e+00
iter: 269  12:00:26  -11.202427     5.0e-01
iter: 270  12:00:36  -11.202550     3.0e-02
iter: 271  12:00:48  -11.201871     1.0e+00
iter: 272  12:00:58  -11.201358     1.0e+00
iter: 273  12:01:08  -11.200220     2.4e+00
iter: 274  12:01:19  -11.200357     6.6e-02
iter: 275  12:01:30  -11.200628     2.8e-02
iter: 276  12:01:41  -11.199341     4.1e+00
iter: 277  12:01:51  -11.199435     2.8e+00
iter: 278  12:02:02  -11.200259     6.3e-02
iter: 279  12:02:12  -11.200020     1.8e-01
iter: 280  12:02:23  -11.198618     3.6e+00
iter: 281  12:02:34  -11.199566     1.8e-01
iter: 282  12:02:44  -11.199571     1.1e-01
iter: 283  12:02:55  -11.198424     3.7e+00
iter: 284  12:03:04  -11.199613     2.9e-01
iter: 285  12:03:16  -11.199792     4.2e-02
iter: 286  12:03:26  -11.199865     1.3e-01
iter: 287  12:03:36  -11.198988     3.0e+00
iter: 288  12:03:47  -11.199992     3.9e-02
iter: 289  12:03:58  -11.199985     1.9e-02
iter: 290  12:04:09  -11.199923     1.1e-01
iter: 291  12:04:19  -11.199820     2.9e-01
iter: 292  12:04:30  -11.199808     2.0e-01
iter: 293  12:04:40  -11.199828     3.6e-02
iter: 294  12:04:50  -11.199786     6.4e-02
iter: 295  12:05:01  -11.199673     3.7e-01
iter: 296  12:05:11  -11.199783     2.8e-02
iter: 297  12:05:22  -11.199789     1.1e-02
iter: 298  12:05:33  -11.199793     6.4e-03
iter: 299  12:05:44  -11.199766     1.0e-01
iter: 300  12:05:54  -11.199666     3.9e-01
iter: 301  12:06:05  -11.199794     2.4e-02
iter: 302  12:06:16  -11.199807     3.1e-03
iter: 303  12:06:27  -11.199802     2.2e-02
iter: 304  12:06:37  -11.199792     5.3e-02
iter: 305  12:06:48  -11.199680     3.8e-01
iter: 306  12:06:58  -11.199732     2.1e-01
iter: 307  12:07:09  -11.199762     1.3e-01
iter: 308  12:07:21  -11.199767     6.2e-02
iter: 309  12:07:32  -11.199623     4.3e-01
iter: 310  12:07:44  -11.199761     5.0e-02
iter: 311  12:07:55  -11.199776     1.5e-02
iter: 312  12:08:06  -11.199734     1.2e-01
iter: 313  12:08:17  -11.199665     3.0e-01
iter: 314  12:08:28  -11.198554     3.6e+00
iter: 315  12:08:39  -11.199729     5.2e-02
iter: 316  12:08:50  -11.199751     3.4e-03
iter: 317  12:09:00  -11.199713     1.3e-01
iter: 318  12:09:11  -11.199723     6.6e-02
iter: 319  12:09:22  -11.198201     4.7e+00
iter: 320  12:09:33  -11.199704     4.5e-02
iter: 321  12:09:44  -11.199721     1.7e-03
iter: 322  12:09:55  -11.199706     4.4e-02
iter: 323  12:10:05  -11.199697     6.6e-02
iter: 324  12:10:16  -11.199707     1.6e-02
iter: 325  12:10:26  -11.199716     9.0e-04
iter: 326  12:10:37  -11.199718     1.0e-03
iter: 327  12:10:48  -11.199719     4.5e-04

Unoccupied orbitals converged after 327 iterations

Converged after 97 iterations.

Dipole moment: (-0.000000, 0.000060, 0.258304) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389239)
   1 H  ( 0.000000,  0.000000,  0.003005)
   2 H  ( 0.000000,  0.000000,  0.003002)
   3 H  ( 0.000000,  0.000000,  0.003002)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +19.841510
Potential:      -20.435850
External:        +0.000000
XC:             -12.975805
Entropy (-ST):   +0.000000
Local:           +0.244453
SIC:             +0.000000
--------------------------
Free energy:    -13.325692
Extrapolated:   -13.325692

Spin contamination: 0.911244 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12906    1.00000    -26.06170    1.00000
    1    -15.23559    1.00000    -15.51687    1.00000
    2    -15.23529    1.00000    -15.51678    1.00000
    3     -9.49425    0.00000    -12.77831    1.00000
    4     -2.55499    1.00000     -1.80430    0.00000
    5     -1.01367    0.00000     -0.04571    0.00000
    6     -1.01348    0.00000     -0.04539    0.00000
    7     -0.54214    0.00000      0.13390    0.00000
    8     -0.09488    0.00000      0.41716    0.00000
    9     -0.02382    0.00000      0.57241    0.00000
   10     -0.01535    0.00000      0.58808    0.00000
   11      0.20020    0.00000      0.71203    0.00000
   12      0.20500    0.00000      0.74257    0.00000
   13      0.27431    0.00000      0.74684    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.411     0.411   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.931     0.019   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.195     0.195   0.0% |
 Hartree integrate/restrict:                 0.105     0.105   0.0% |
 Poisson:                                    0.649     0.053   0.0% |
  Communicate from 1D:                       0.091     0.091   0.0% |
  Communicate from 2D:                       0.118     0.118   0.0% |
  Communicate to 1D:                         0.111     0.111   0.0% |
  Communicate to 2D:                         0.114     0.114   0.0% |
  FFT 1D:                                    0.043     0.043   0.0% |
  FFT 2D:                                    0.119     0.119   0.0% |
 XC 3D grid:                                 2.952     2.952   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6210.899     9.929   0.2% |
 Apply hamiltonian:                          1.272     1.272   0.0% |
 Direct Minimisation step:                6193.068   391.960   6.3% |--|
  Get Search Direction:                   4024.173  4024.173  64.6% |-------------------------|
  Gradient unoccupied orbitals:            471.981    94.032   1.5% ||
   Apply hamiltonian:                      331.866   331.866   5.3% |-|
   Orthonormalize:                          46.082     0.135   0.0% |
    calc_s_matrix:                           7.453     7.453   0.1% |
    inverse-cholesky:                       25.456    25.456   0.4% |
    projections:                             0.073     0.073   0.0% |
    rotate_psi_s:                           12.966    12.966   0.2% |
  Inner loop:                             1290.885    34.943   0.6% |
   Energy and gradients:                   324.918     1.934   0.0% |
    Unitary gradients:                      26.288    26.288   0.4% |
    e/g grid calculations:                 296.696     2.275   0.0% |
     Apply hamiltonian:                    294.421   294.421   4.7% |-|
   Unitary matrix:                           0.150     0.150   0.0% |
   Update Kohn-Sham energy:                930.874     0.010   0.0% |
    Density:                                77.884     0.020   0.0% |
     Atomic density matrices:                9.663     9.663   0.2% |
     Mix:                                   59.312    59.312   1.0% |
     Multipole moments:                      3.608     3.608   0.1% |
     Pseudo density:                         5.281     5.264   0.1% |
      Symmetrize density:                    0.018     0.018   0.0% |
    Hamiltonian:                           852.980     0.659   0.0% |
     Atomic:                                 0.101     0.100   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.082     0.082   0.0% |
     Communicate:                           30.953    30.953   0.5% |
     Hartree integrate/restrict:            29.083    29.083   0.5% |
     New Kinetic Energy:                    93.376    93.376   1.5% ||
     Poisson:                              118.394     8.610   0.1% |
      Communicate from 1D:                  18.331    18.331   0.3% |
      Communicate from 2D:                  19.405    19.405   0.3% |
      Communicate to 1D:                    16.870    16.870   0.3% |
      Communicate to 2D:                    19.453    19.453   0.3% |
      FFT 1D:                               10.733    10.733   0.2% |
      FFT 2D:                               24.991    24.991   0.4% |
     XC 3D grid:                           578.305   578.305   9.3% |---|
     vbar:                                   2.027     2.027   0.0% |
  Orthonormalize:                           14.069     0.087   0.0% |
   calc_s_matrix:                            2.370     2.370   0.0% |
   inverse-cholesky:                         7.618     7.618   0.1% |
   projections:                              0.042     0.042   0.0% |
   rotate_psi_s:                             3.952     3.952   0.1% |
 Inner loop:                                 6.437     0.221   0.0% |
  Energy and gradients:                      1.633     0.006   0.0% |
   Unitary gradients:                        0.108     0.108   0.0% |
   e/g grid calculations:                    1.519     0.018   0.0% |
    Apply hamiltonian:                       1.501     1.501   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.583     0.000   0.0% |
   Density:                                  0.311     0.000   0.0% |
    Atomic density matrices:                 0.047     0.047   0.0% |
    Mix:                                     0.234     0.234   0.0% |
    Multipole moments:                       0.005     0.005   0.0% |
    Pseudo density:                          0.025     0.025   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.272     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.171     0.171   0.0% |
    Hartree integrate/restrict:              0.187     0.187   0.0% |
    New Kinetic Energy:                      0.483     0.483   0.0% |
    Poisson:                                 0.602     0.033   0.0% |
     Communicate from 1D:                    0.104     0.104   0.0% |
     Communicate from 2D:                    0.079     0.079   0.0% |
     Communicate to 1D:                      0.105     0.105   0.0% |
     Communicate to 2D:                      0.083     0.083   0.0% |
     FFT 1D:                                 0.073     0.073   0.0% |
     FFT 2D:                                 0.125     0.125   0.0% |
    XC 3D grid:                              2.805     2.805   0.0% |
    vbar:                                    0.021     0.021   0.0% |
 Orthonormalize:                             0.193     0.000   0.0% |
  Orthonormalize:                            0.193     0.000   0.0% |
   calc_s_matrix:                            0.041     0.041   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.067     0.067   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.471    15.471   0.2% |
-------------------------------------------------------------------
Total:                                              6230.712 100.0%

Memory usage: 1.15 GiB
Date: Mon Aug 21 12:11:00 2023
